60185763 -OEChem-04192422283D 81 85 0 1 0 0 0 0 0999 V2000 -5.9709 3.1487 -0.4874 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 2.0260 1.3743 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1103 2.6138 0.5023 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 1.0659 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 -2.5085 0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -4.6180 1.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 -2.3048 -0.6366 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 -0.6416 1.2406 N 0 0 2 0 0 0 0 0 0 0 0 0 3.7035 -0.4646 -1.6925 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 -0.9617 -1.0217 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5405 -0.0180 0.1939 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5682 -1.5080 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 0.4747 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -3.5935 -0.2544 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5292 -0.2754 -2.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 -0.6302 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -1.8741 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 0.5664 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 1.9986 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 0.7779 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 1.4831 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 1.4319 1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2023 0.8088 -1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 -3.5954 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -4.7097 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 -0.2775 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 -1.0865 2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8252 -1.5052 -2.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 0.3093 2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 2.8228 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 -0.2826 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1981 1.5948 3.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8488 1.4064 -2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 0.4778 3.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0306 3.4347 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 1.1192 4.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 2.7352 -2.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3151 0.8661 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 -1.4587 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 0.8387 -1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3489 2.1370 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2747 -1.4862 -2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8702 -0.3375 -2.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 -1.8183 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -0.5630 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 -2.1606 -2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -0.6702 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 1.0738 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 1.1821 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 -3.7799 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 -0.9743 -2.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 0.0780 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 0.5834 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 2.5103 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 2.7886 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -3.7810 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 -2.6532 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6613 -4.6999 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 -4.6538 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -5.6864 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -1.0318 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 0.6538 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -1.2585 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -2.0339 2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 -0.3533 3.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 -1.4564 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6994 -2.4901 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 -1.3342 -3.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -0.1937 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 3.3819 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 2.0977 3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 0.8704 -3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 0.1096 4.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 4.4672 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 1.2534 5.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 3.2290 -3.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -4.5754 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 -2.3641 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3595 1.7209 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2591 -2.4021 -2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3178 -0.3591 -3.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 41 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 24 1 0 0 0 0 6 77 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 30 2 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 38 1 0 0 0 0 31 39 2 0 0 0 0 32 36 1 0 0 0 0 32 71 1 0 0 0 0 33 37 1 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 78 1 0 0 0 0 40 43 1 0 0 0 0 40 79 1 0 0 0 0 42 43 2 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 60185763 > 1 > 1 3 25 55 50 36 38 40 14 51 28 45 44 46 7 23 34 30 19 53 32 9 26 39 43 27 22 54 16 41 21 17 35 56 48 42 20 47 15 49 5 58 24 13 4 2 18 8 10 12 11 29 6 52 33 31 57 37 > 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 -0.15 4 -0.56 40 -0.15 41 1.16 42 -0.15 43 -0.15 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 > 8.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 32 34 36 rings 6 21 23 30 33 35 37 rings 6 31 38 39 40 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965CA300000001 > 126.9057 > 50.837 > 10974685 15 18198605796180691555 13726171 33 17969523643402498433 13761468 95 15678279172003787201 14068700 675 17838334086743165410 14114206 34 17416153666264160368 14347329 18 18338238270522108000 144659 39 17168416168548251238 15082195 135 18411691102346520357 16067690 210 18186804660497234981 22393880 68 17703785921265120885 23559900 14 18115308852112120267 4058900 60 18260834812422120558 4112364 45 16805314513743388209 508180 173 17346609607283267704 513532 50 16272203103109169120 > 830.55 13.55 4.33 3.81 16.97 4.08 2.22 -10.2 -9.15 -1.43 0.1 -4.03 -1.38 -1.23 > 1800.792 > 457.6 > 2 5 10 $$$$